<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Dear Mohamed,<div><br></div><div>Unfortunately the dipole moment is not enough to calculate the Raman spectrum, you can only get the IR from it. For the Raman you need the polarizabilities, and thus to do additional calculations on your trajectory. The most straightforward way would be to use Travis, which is well documented:</div><div><a href="http://www.travis-analyzer.de/">http://www.travis-analyzer.de/</a></div><div><br></div><div>Best wishes</div><div>Mathieu</div><div><br></div><div><br></div><div><br><div><div>Le 13 nov. 2014 à 12:21, mohamed khuili <<a href="mailto:khuili...@gmail.com">khuili...@gmail.com</a>> a écrit :</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr"><span id="result_box" class="" lang="en"><span class="hps">Hello,</span><br> <span class="hps">help me</span> <span class="hps">to calculate the</span> <span class="hps">Raman</span> <span class="hps">spectrum using</span> <span class="hps">real time</span> <span class="hps">propagation</span><span>, knowing that</span> <span class="hps">I got the</span> <span class="hps">dipole moment</span> <span class="hps">varies</span> <span class="hps">in time with</span> <span class="hps">the</span> <span class="hps">real time</span> <span class="hps">propagation</span> <span class="hps">for the</span> <span class="hps">electron</span> <span class="hps">dynamics</span><br> <span class="hps">Thank you very much</span></span></div><div><br class="webkit-block-placeholder"></div>
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